CID 173072952

C48H60Cl2SiZr — CID 173072952

IUPAC—
SMILESCCCCCCc1cc2c(-c3ccc(CC)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-3-5-6-7-9-19-16-21-10-8-11-22(23(21)17-19)20-14-12-18(4-2)13-15-20;1-3-2;;;/h2*8,10-17H,3-7,9H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDVZBYRHMENFYDO-UHFFFAOYSA-L
MW827.22 g/mol
LogP15.99
Rot. Bonds14

About CID 173072952

CID 173072952 (PubChem CID 173072952) has the molecular formula C48H60Cl2SiZr and a molecular weight of 827.22 g/mol.

Molecular Properties

Compound NameCID 173072952
PubChem CID173072952
Molecular FormulaC48H60Cl2SiZr
Molecular Weight827.22 g/mol
Exact Mass824.29
IUPAC Name—
SMILESCCCCCCc1cc2c(-c3ccc(CC)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-3-5-6-7-9-19-16-21-10-8-11-22(23(21)17-19)20-14-12-18(4-2)13-15-20;1-3-2;;;/h2*8,10-17H,3-7,9H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyDVZBYRHMENFYDO-UHFFFAOYSA-L
XLogP15.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.22
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173072952?
The IUPAC name of CID 173072952 (CID 173072952) is not available.
What is the SMILES notation for CID 173072952?
The canonical SMILES for CID 173072952 is CCCCCCc1cc2c(-c3ccc(CC)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(CC)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173072952?
The InChIKey is DVZBYRHMENFYDO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-3-5-6-7-9-19-16-21-10-8-11-22(23(21)17-19)20-14-12-18(4-2)13-15-20;1-3-2;;;/h2*8,10-17H,3-7,9H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173072952?
CID 173072952 has a molecular weight of 827.22 g/mol, XLogP of 15.99, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173072952 is sourced from PubChem (CID 173072952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).